N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide

C22H26N2O3S — CID 4733411

IUPACN-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide
SMILESCCCCCCCOc1cccc(OCC(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C22H26N2O3S/c1-2-3-4-5-8-14-26-17-10-9-11-18(15-17)27-16-21(25)24-22-23-19-12-6-7-13-20(19)28-22/h6-7,9-13,15H,2-5,8,14,16H2,1H3,(H,23,24,25)
InChIKeyMEVOEKCYNIUAPU-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.66
Rot. Bonds11

About N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide

N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide (PubChem CID 4733411) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide
PubChem CID4733411
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide
SMILESCCCCCCCOc1cccc(OCC(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C22H26N2O3S/c1-2-3-4-5-8-14-26-17-10-9-11-18(15-17)27-16-21(25)24-22-23-19-12-6-7-13-20(19)28-22/h6-7,9-13,15H,2-5,8,14,16H2,1H3,(H,23,24,25)
InChIKeyMEVOEKCYNIUAPU-UHFFFAOYSA-N
XLogP5.66
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
N-(1,3-benzothiazol-2-yl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 8882895
2-(3-pentoxyphenoxy)-N-(1,3-thiazol-2-yl)acetamide
CID 4733269
2-(2-bromophenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218244
N-(1,3-benzothiazol-2-yl)-4-(3-bromophenoxy)butanamide
CID 2677009
2-(3-pentoxyphenoxy)-N-phenylacetamide
CID 4733221
N-(6-butyl-1,3-benzothiazol-2-yl)-2-naphthalen-2-yloxyacetamide
CID 5166243
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-phenoxyphenoxy)acetamide
CID 2347857
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
2-(2-methylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide
CID 19213777
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenoxy)acetamide
CID 19218142
N-(1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenoxy)propanamide
CID 35503924

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide (CID 4733411) is N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide is CCCCCCCOc1cccc(OCC(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide?
The InChIKey is MEVOEKCYNIUAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-2-3-4-5-8-14-26-17-10-9-11-18(15-17)27-16-21(25)24-22-23-19-12-6-7-13-20(19)28-22/h6-7,9-13,15H,2-5,8,14,16H2,1H3,(H,23,24,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide has a molecular weight of 398.53 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3-heptoxyphenoxy)acetamide is sourced from PubChem (CID 4733411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).